4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid

C31H45NO8 — CID 110145092

IUPAC4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid
SMILESCC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3
InChIInChI=1S/C31H45NO8/c1-21(2)10-8-14-30(6)23-18-31(19-32(15-17-38-31)28(35)40-29(3,4)5)20-37-26(23)22-11-7-12-24(27(22)39-30)36-16-9-13-25(33)34/h7,10-12,23,26H,8-9,13-20H2,1-6H3,(H,33,34)/t23-,26+,30+,31+/m0/s1
InChIKeyKOBICKHRAGHGTN-SAVWBQNHSA-N
MW559.70 g/mol
LogP5.91
Rot. Bonds8

About 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid

4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid (PubChem CID 110145092) has the molecular formula C31H45NO8 and a molecular weight of 559.70 g/mol. Its IUPAC name is 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid
PubChem CID110145092
Molecular FormulaC31H45NO8
Molecular Weight559.70 g/mol
Exact Mass559.31
IUPAC Name4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid
SMILESCC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3
InChIInChI=1S/C31H45NO8/c1-21(2)10-8-14-30(6)23-18-31(19-32(15-17-38-31)28(35)40-29(3,4)5)20-37-26(23)22-11-7-12-24(27(22)39-30)36-16-9-13-25(33)34/h7,10-12,23,26H,8-9,13-20H2,1-6H3,(H,33,34)/t23-,26+,30+,31+/m0/s1
InChIKeyKOBICKHRAGHGTN-SAVWBQNHSA-N
XLogP5.91
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.70
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(4aS,5S,10bS)-5-methyl-5-(4-methylpent-3-enyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-7-yl]oxypentanoic acid
CID 110145058
4-[[(1S,9R,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]butanoic acid
CID 110154024
tert-butyl (3S,4aS,5R,10bS)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145094
3-[(3R,4aS,5R,10bS)-7-ethoxy-5-methyl-4'-(3-methylbutanoyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-5-yl]propanoic acid
CID 155988196
2-[[(1S,9S,10S,12S,17S)-9-methyl-9-(4-methylpent-3-enyl)-14-[(2-methylpropan-2-yl)oxycarbonyl]-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-6-yl]oxy]acetic acid
CID 110144907
tert-butyl (1S,9S,10S,12S,17S)-9-methyl-6-[2-(methylamino)-2-oxoethoxy]-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110144905
tert-butyl (3S,4aS,5R,10bS)-8-(4-methoxy-4-oxobutoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-piperidine]-1'-carboxylate
CID 110145023
tert-butyl (4aS,5R,10bS)-7-ethoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145541
tert-butyl (4aS,5S,10bS)-7-methoxy-5-methyl-5-(4-methylpentyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-carboxylate
CID 110145542
tert-butyl (4aS,5R,10bS)-8-(2-hydroxyethoxy)-5-methyl-5-(4-methylpent-3-enyl)spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]-1'-carboxylate
CID 110145034
tert-butyl (3R,5R)-3-(hydroxymethyl)-2,6-dioxa-9-azaspiro[4.5]decane-9-carboxylate
CID 100911271
tert-butyl (1S,9R,10S,12S,17S)-5-(4-methoxy-4-oxobutoxy)-9-methyl-9-(4-methylpent-3-enyl)-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-14-carboxylate
CID 110145010

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid?
The IUPAC name of 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid (CID 110145092) is 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid.
What is the SMILES notation for 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid?
The canonical SMILES for 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid is CC(C)=CCC[C@@]1(C)Oc2c(OCCCC(=O)O)cccc2[C@H]2OC[C@@]3(C[C@@H]21)CN(C(=O)OC(C)(C)C)CCO3.
What is the InChIKey of 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid?
The InChIKey is KOBICKHRAGHGTN-SAVWBQNHSA-N. The full InChI is InChI=1S/C31H45NO8/c1-21(2)10-8-14-30(6)23-18-31(19-32(15-17-38-31)28(35)40-29(3,4)5)20-37-26(23)22-11-7-12-24(27(22)39-30)36-16-9-13-25(33)34/h7,10-12,23,26H,8-9,13-20H2,1-6H3,(H,33,34)/t23-,26+,30+,31+/m0/s1.
What are the key properties of 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid?
4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid has a molecular weight of 559.70 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4aS,5R,10bS)-5-methyl-5-(4-methylpent-3-enyl)-4'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,2'-morpholine]-7-yl]oxybutanoic acid is sourced from PubChem (CID 110145092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).